#------------------------------------------------------------------------------
#$Date: 2016-03-05 02:44:23 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177590 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7055408
loop_
_publ_author_name
'Mikhailov, Maksim A.'
'Brylev, Konstantin A.'
'Virovets, Alexandr V.'
'Gallyamov, Marsel R.'
'Novozhilov, Igor'
'Sokolov, Maxim N.'
_publ_section_title
;
 Complexes of {Mo6I8} with nitrophenolates: synthesis and luminescence
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1162
_journal_paper_doi               10.1039/C5NJ02246K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety
'C36 H18 I8 Mo6 N12 O30, 2(C16 H36 N), 3(C4 H8 O)'
_chemical_formula_structural     (Bu4N)2[Mo6I8(C6H3(NO2)2)6]*3THF
_chemical_formula_sum            'C80 H114 I8 Mo6 N14 O33'
_chemical_formula_weight         3390.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.367(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.500(5)
_cell_length_b                   10.2557(13)
_cell_length_c                   32.799(5)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.1428
_cell_measurement_theta_min      2.5212
_cell_volume                     11378(3)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker ApexII Duo detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18809
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+198.6598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                6292
_reflns_number_total             9686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02246k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7055408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24376(3) 0.65113(9) 0.04380(4) 0.0172(3) Uani 1 1 d . . .
Mo2 Mo 0.28532(3) 0.62551(9) 0.00284(4) 0.0169(3) Uani 1 1 d . . .
Mo3 Mo 0.29261(3) 0.83953(9) 0.05321(4) 0.0170(3) Uani 1 1 d . . .
I1 I 0.32486(2) 0.60692(7) 0.10426(3) 0.0220(2) Uani 1 1 d . . .
I2 I 0.23611(2) 0.42295(7) -0.00638(3) 0.0216(2) Uani 1 1 d . . .
I3 I 0.33797(2) 0.81951(7) 0.01426(3) 0.0209(2) Uani 1 1 d . . .
I4 I 0.25225(2) 0.87165(8) 0.09883(3) 0.0229(2) Uani 1 1 d . . .
O11 O 0.2389(2) 0.5333(8) 0.0928(3) 0.025(2) Uani 1 1 d . A .
O12 O 0.1097(3) 0.2997(10) 0.1174(4) 0.044(3) Uani 1 1 d . . .
O13 O 0.0975(3) 0.5065(9) 0.1176(4) 0.040(3) Uani 1 1 d . . .
O14A O 0.2322(6) 0.174(2) 0.1380(8) 0.048(6) Uiso 0.60 1 d P A 1
O15A O 0.2452(5) 0.2705(15) 0.0906(7) 0.031(4) Uiso 0.60 1 d P A 1
O14B O 0.2192(8) 0.160(2) 0.1155(10) 0.026(6) Uiso 0.40 1 d P A 2
O15B O 0.2641(9) 0.289(3) 0.1224(12) 0.055(8) Uiso 0.40 1 d P A 2
O21 O 0.3246(2) 0.4985(8) 0.0019(3) 0.025(2) Uani 1 1 d U . .
O22 O 0.4309(3) 0.0725(9) -0.0059(4) 0.043(3) Uani 1 1 d . . .
O23 O 0.4185(3) -0.0183(9) 0.0443(4) 0.042(3) Uani 1 1 d . . .
O24 O 0.3651(3) 0.4626(9) -0.0866(4) 0.046(3) Uani 1 1 d . . .
O25 O 0.3526(3) 0.6037(9) -0.0488(4) 0.046(3) Uani 1 1 d . . .
O31 O 0.3424(2) 0.9265(8) 0.1132(3) 0.026(2) Uani 1 1 d . . .
O32 O 0.4526(3) 1.3771(10) 0.2450(4) 0.048(3) Uani 1 1 d . . .
O33 O 0.3963(3) 1.4774(10) 0.2079(4) 0.048(3) Uani 1 1 d . . .
O34 O 0.4563(3) 0.9160(10) 0.2083(4) 0.041(3) Uani 1 1 d . . .
O35 O 0.4159(3) 0.8809(11) 0.1305(4) 0.050(3) Uani 1 1 d . . .
N11 N 0.1171(4) 0.4162(12) 0.1170(4) 0.035(3) Uani 1 1 d . . .
N12 N 0.2302(4) 0.2691(10) 0.1138(5) 0.037(3) Uani 1 1 d . . .
N21 N 0.4149(3) 0.0711(12) 0.0176(5) 0.036(3) Uani 1 1 d . . .
N22 N 0.3598(3) 0.4932(11) -0.0547(5) 0.035(3) Uani 1 1 d . . .
N31 N 0.4167(4) 1.3782(12) 0.2161(5) 0.041(3) Uani 1 1 d . . .
N32 N 0.4259(3) 0.9398(11) 0.1682(5) 0.028(3) Uani 1 1 d . . .
C11 C 0.2122(4) 0.5053(12) 0.1013(5) 0.024(3) Uani 1 1 d . . .
C12 C 0.2052(4) 0.3776(12) 0.1101(5) 0.025(3) Uani 1 1 d . A .
C13 C 0.1748(4) 0.3487(13) 0.1159(5) 0.028(3) Uani 1 1 d . . .
H13 H 0.1700 0.2610 0.1205 0.034 Uiso 1 1 calc R A .
C14 C 0.1510(4) 0.4487(13) 0.1148(5) 0.028(3) Uani 1 1 d . A .
C15 C 0.1574(4) 0.5740(13) 0.1073(5) 0.030(3) Uani 1 1 d . . .
H15 H 0.1408 0.6415 0.1060 0.035 Uiso 1 1 calc R A .
C16 C 0.1881(4) 0.6044(13) 0.1016(5) 0.030(3) Uani 1 1 d . A .
H16 H 0.1929 0.6928 0.0978 0.036 Uiso 1 1 calc R . .
C21 C 0.3454(3) 0.4007(11) 0.0053(5) 0.019(3) Uani 1 1 d U . .
C22 C 0.3648(4) 0.3912(12) -0.0208(5) 0.026(3) Uani 1 1 d . . .
C23 C 0.3870(4) 0.2855(11) -0.0168(5) 0.024(3) Uani 1 1 d . . .
H23 H 0.3997 0.2832 -0.0341 0.029 Uiso 1 1 calc R . .
C24 C 0.3908(4) 0.1814(12) 0.0128(5) 0.025(3) Uani 1 1 d . . .
C25 C 0.3733(4) 0.1875(12) 0.0396(5) 0.029(3) Uani 1 1 d . . .
H25 H 0.3775 0.1189 0.0615 0.035 Uiso 1 1 calc R . .
C26 C 0.3506(4) 0.2895(11) 0.0347(5) 0.024(3) Uani 1 1 d . . .
H26 H 0.3375 0.2879 0.0513 0.029 Uiso 1 1 calc R . .
C31 C 0.3587(4) 1.0316(13) 0.1357(5) 0.026(3) Uani 1 1 d . . .
C32 C 0.4012(4) 1.0462(12) 0.1658(5) 0.024(3) Uani 1 1 d . . .
C33 C 0.4194(4) 1.1569(13) 0.1926(5) 0.026(3) Uani 1 1 d . . .
H33 H 0.4474 1.1617 0.2130 0.031 Uiso 1 1 calc R . .
C34 C 0.3967(4) 1.2599(12) 0.1897(5) 0.028(3) Uani 1 1 d . . .
C35 C 0.3553(4) 1.2526(13) 0.1620(5) 0.032(3) Uani 1 1 d . . .
H35 H 0.3400 1.3242 0.1610 0.038 Uiso 1 1 calc R . .
C36 C 0.3376(4) 1.1413(11) 0.1368(5) 0.025(3) Uani 1 1 d . . .
H36 H 0.3095 1.1363 0.1190 0.030 Uiso 1 1 calc R . .
N1 N 0.4495(3) 0.7441(10) 0.3206(5) 0.032(3) Uani 1 1 d . . .
C111 C 0.4389(4) 0.6428(13) 0.3446(6) 0.035(4) Uani 1 1 d . . .
H11A H 0.4195 0.6811 0.3505 0.043 Uiso 1 1 calc R . .
H11B H 0.4630 0.6217 0.3768 0.043 Uiso 1 1 calc R . .
C112 C 0.4219(5) 0.5158(13) 0.3162(6) 0.040(4) Uani 1 1 d . . .
H11C H 0.4407 0.4770 0.3094 0.048 Uiso 1 1 calc R . .
H11D H 0.3969 0.5343 0.2846 0.048 Uiso 1 1 calc R . .
C113 C 0.4138(5) 0.4180(15) 0.3454(7) 0.048(5) Uani 1 1 d . . .
H11E H 0.4389 0.3974 0.3765 0.058 Uiso 1 1 calc R . .
H11F H 0.3958 0.4584 0.3533 0.058 Uiso 1 1 calc R . .
C114 C 0.3958(5) 0.2950(15) 0.3179(7) 0.061(5) Uani 1 1 d . . .
H11G H 0.3877 0.2408 0.3355 0.092 Uiso 1 1 calc R . .
H11H H 0.4152 0.2476 0.3145 0.092 Uiso 1 1 calc R . .
H11I H 0.3726 0.3157 0.2854 0.092 Uiso 1 1 calc R . .
C121 C 0.4795(4) 0.6892(14) 0.3099(6) 0.034(4) Uani 1 1 d . . .
H12A H 0.4663 0.6204 0.2847 0.041 Uiso 1 1 calc R . .
H12B H 0.4871 0.7599 0.2962 0.041 Uiso 1 1 calc R . .
C122 C 0.5164(4) 0.6328(13) 0.3536(5) 0.029(3) Uani 1 1 d . . .
H12C H 0.5091 0.5695 0.3702 0.035 Uiso 1 1 calc R . .
H12D H 0.5321 0.7034 0.3770 0.035 Uiso 1 1 calc R . .
C123 C 0.5413(4) 0.5644(14) 0.3377(6) 0.038(4) Uani 1 1 d . . .
H12E H 0.5251 0.4973 0.3128 0.045 Uiso 1 1 calc R . .
H12F H 0.5500 0.6286 0.3230 0.045 Uiso 1 1 calc R . .
C124 C 0.5763(4) 0.5022(13) 0.3809(6) 0.034(4) Uani 1 1 d . . .
H12G H 0.5918 0.4564 0.3705 0.051 Uiso 1 1 calc R . .
H12H H 0.5675 0.4398 0.3956 0.051 Uiso 1 1 calc R . .
H12I H 0.5928 0.5693 0.4048 0.051 Uiso 1 1 calc R . .
C131 C 0.4677(4) 0.8549(13) 0.3565(5) 0.029(3) Uani 1 1 d . . .
H13A H 0.4908 0.8210 0.3874 0.035 Uiso 1 1 calc R . .
H13B H 0.4482 0.8857 0.3637 0.035 Uiso 1 1 calc R . .
C132 C 0.4812(4) 0.9732(13) 0.3400(6) 0.036(4) Uani 1 1 d . . .
H13C H 0.5053 0.9504 0.3407 0.043 Uiso 1 1 calc R . .
H13D H 0.4603 0.9974 0.3061 0.043 Uiso 1 1 calc R . .
C133 C 0.4899(5) 1.0894(14) 0.3746(6) 0.045(4) Uani 1 1 d . . .
H13E H 0.4650 1.1167 0.3709 0.055 Uiso 1 1 calc R . .
H13F H 0.5083 1.0601 0.4087 0.055 Uiso 1 1 calc R . .
C134 C 0.5075(5) 1.2035(16) 0.3655(7) 0.055(5) Uani 1 1 d . . .
H13G H 0.5102 1.2758 0.3866 0.083 Uiso 1 1 calc R . .
H13H H 0.4903 1.2301 0.3312 0.083 Uiso 1 1 calc R . .
H13I H 0.5336 1.1800 0.3725 0.083 Uiso 1 1 calc R . .
C141 C 0.4138(5) 0.7901(14) 0.2727(6) 0.042(4) Uani 1 1 d . . .
H14A H 0.4228 0.8498 0.2570 0.050 Uiso 1 1 calc R . .
H14B H 0.4014 0.7137 0.2510 0.050 Uiso 1 1 calc R . .
C142 C 0.3827(4) 0.8593(15) 0.2766(6) 0.041(4) Uani 1 1 d . . .
H14C H 0.3716 0.7970 0.2890 0.050 Uiso 1 1 calc R . .
H14D H 0.3955 0.9306 0.3007 0.050 Uiso 1 1 calc R . .
C143 C 0.3499(5) 0.9148(17) 0.2297(6) 0.054(5) Uani 1 1 d . . .
H14E H 0.3366 0.8433 0.2057 0.065 Uiso 1 1 calc R . .
H14F H 0.3610 0.9758 0.2169 0.065 Uiso 1 1 calc R . .
C144 C 0.3196(5) 0.9859(18) 0.2342(7) 0.061(5) Uani 1 1 d . . .
H14G H 0.3002 1.0271 0.2029 0.091 Uiso 1 1 calc R . .
H14H H 0.3327 1.0529 0.2596 0.091 Uiso 1 1 calc R . .
H14I H 0.3061 0.9240 0.2430 0.091 Uiso 1 1 calc R . .
O1S O 0.5073(4) 0.6385(16) 0.4592(5) 0.093(5) Uani 1 1 d . C .
C1S C 0.4923(7) 0.711(2) 0.4841(10) 0.098(8) Uani 1 1 d . . .
H1SA H 0.4744 0.6547 0.4881 0.118 Uiso 0.40 1 calc PR B 1
H1SB H 0.4772 0.7878 0.4645 0.118 Uiso 0.40 1 calc PR B 1
H1SC H 0.4658 0.7475 0.4603 0.118 Uiso 0.60 1 calc PR B 2
H1SD H 0.4906 0.6540 0.5073 0.118 Uiso 0.60 1 calc PR B 2
C2SA C 0.5270(17) 0.754(6) 0.534(2) 0.084(17) Uiso 0.40 1 d P C 1
H2SA H 0.5252 0.8481 0.5395 0.101 Uiso 0.40 1 calc PR C 1
H2SB H 0.5288 0.7027 0.5605 0.101 Uiso 0.40 1 calc PR C 1
C2SB C 0.5200(11) 0.810(4) 0.5087(15) 0.079(11) Uiso 0.60 1 d P C 2
H2SC H 0.5184 0.8469 0.5355 0.095 Uiso 0.60 1 calc PR C 2
H2SD H 0.5169 0.8806 0.4863 0.095 Uiso 0.60 1 calc PR C 2
C3S C 0.5612(6) 0.728(2) 0.5297(8) 0.082(7) Uani 1 1 d . . .
H3SA H 0.5688 0.8084 0.5202 0.098 Uiso 0.40 1 calc PR C 1
H3SB H 0.5842 0.6978 0.5614 0.098 Uiso 0.40 1 calc PR C 1
H3SC H 0.5822 0.7843 0.5324 0.098 Uiso 0.60 1 calc PR C 2
H3SD H 0.5707 0.6890 0.5620 0.098 Uiso 0.60 1 calc PR C 2
C4S C 0.5495(6) 0.629(3) 0.4932(9) 0.109(10) Uani 1 1 d . C .
H4SA H 0.5566 0.5417 0.5086 0.131 Uiso 1 1 calc R . .
H4SB H 0.5631 0.6423 0.4761 0.131 Uiso 1 1 calc R . .
O2S O 0.1776(8) 1.090(3) 0.2440(10) 0.070(7) Uiso 0.50 1 d P . .
C5S C 0.1884(10) 1.101(3) 0.2116(13) 0.049(9) Uiso 0.50 1 d P . .
H5SA H 0.2036 1.1827 0.2180 0.059 Uiso 0.50 1 calc PR . .
H5SB H 0.1646 1.1051 0.1780 0.059 Uiso 0.50 1 calc PR . .
C6S C 0.2123(10) 0.990(3) 0.2166(13) 0.050(9) Uiso 0.50 1 d P . .
H6SA H 0.1962 0.9203 0.1931 0.059 Uiso 0.50 1 calc PR . .
H6SB H 0.2339 1.0152 0.2124 0.059 Uiso 0.50 1 calc PR . .
C7S C 0.2260(15) 0.955(5) 0.2619(18) 0.096(15) Uiso 0.50 1 d P . .
H7SA H 0.2550 0.9689 0.2825 0.115 Uiso 0.50 1 calc PR . .
H7SB H 0.2206 0.8618 0.2629 0.115 Uiso 0.50 1 calc PR . .
C8S C 0.2065(10) 1.035(3) 0.2813(13) 0.052(9) Uiso 0.50 1 d P . .
H8SA H 0.1973 0.9788 0.2975 0.063 Uiso 0.50 1 calc PR . .
H8SB H 0.2251 1.1008 0.3050 0.063 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mo2 Mo1 Mo2 89.87(4) 7_565 .
Mo2 Mo1 Mo3 60.26(4) 7_565 .
Mo2 Mo1 Mo3 60.13(4) 7_565 7_565
Mo2 Mo1 I1 121.90(5) 7_565 .
Mo2 Mo1 I1 61.42(4) . .
Mo2 Mo1 I2 121.18(5) 7_565 .
Mo2 Mo1 I2 61.12(3) . .
Mo2 Mo1 I3 61.74(4) 7_565 7_565
Mo2 Mo1 I3 120.39(5) . 7_565
Mo2 Mo1 I4 61.96(4) 7_565 .
Mo2 Mo1 I4 120.98(4) . .
Mo3 Mo1 Mo2 59.83(4) . .
Mo3 Mo1 Mo2 59.61(4) 7_565 .
Mo3 Mo1 Mo3 89.99(5) . 7_565
Mo3 Mo1 I1 61.64(4) . .
Mo3 Mo1 I1 121.01(5) 7_565 .
Mo3 Mo1 I2 120.94(5) . .
Mo3 Mo1 I2 61.07(4) 7_565 .
Mo3 Mo1 I3 122.01(5) . 7_565
Mo3 Mo1 I3 60.80(4) 7_565 7_565
Mo3 Mo1 I4 61.16(4) . .
Mo3 Mo1 I4 122.09(5) 7_565 .
I1 Mo1 I4 89.66(4) . .
I2 Mo1 I1 89.33(4) . .
I2 Mo1 I3 89.00(4) . 7_565
I2 Mo1 I4 176.66(5) . .
I3 Mo1 I1 176.30(5) 7_565 .
I3 Mo1 I4 91.83(4) 7_565 .
O11 Mo1 Mo2 137.8(2) . 7_565
O11 Mo1 Mo2 132.4(2) . .
O11 Mo1 Mo3 134.8(2) . .
O11 Mo1 Mo3 135.1(2) . 7_565
O11 Mo1 I1 86.1(2) . .
O11 Mo1 I2 86.7(2) . .
O11 Mo1 I3 90.5(2) . 7_565
O11 Mo1 I4 90.1(2) . .
Mo1 Mo2 Mo1 90.13(4) 7_565 .
Mo1 Mo2 Mo3 60.14(4) 7_565 7_565
Mo1 Mo2 Mo3 60.48(4) 7_565 .
Mo1 Mo2 I1 121.95(5) 7_565 .
Mo1 Mo2 I1 61.12(4) . .
Mo1 Mo2 I2 121.34(5) 7_565 .
Mo1 Mo2 I2 61.15(3) . .
Mo1 Mo2 I3 61.57(4) 7_565 .
Mo1 Mo2 I3 120.48(5) . .
Mo1 Mo2 I4 61.65(4) 7_565 7_565
Mo1 Mo2 I4 121.03(5) . 7_565
Mo3 Mo2 Mo1 60.03(4) 7_565 .
Mo3 Mo2 Mo1 59.65(4) . .
Mo3 Mo2 Mo3 90.13(5) 7_565 .
Mo3 Mo2 I1 121.12(5) 7_565 .
Mo3 Mo2 I1 61.47(4) . .
Mo3 Mo2 I2 61.21(4) 7_565 .
Mo3 Mo2 I2 120.79(5) . .
Mo3 Mo2 I3 121.71(5) 7_565 .
Mo3 Mo2 I3 60.85(3) . .
Mo3 Mo2 I4 61.02(4) 7_565 7_565
Mo3 Mo2 I4 122.12(5) . 7_565
I1 Mo2 I4 176.27(5) . 7_565
I2 Mo2 I1 89.18(4) . .
I2 Mo2 I3 177.00(5) . .
I2 Mo2 I4 89.47(4) . 7_565
I3 Mo2 I1 89.63(4) . .
I3 Mo2 I4 91.55(4) . 7_565
O21 Mo2 Mo1 129.6(2) . 7_565
O21 Mo2 Mo1 140.2(2) . .
O21 Mo2 Mo3 134.7(3) . 7_565
O21 Mo2 Mo3 134.7(2) . .
O21 Mo2 I1 91.9(3) . .
O21 Mo2 I2 92.2(2) . .
O21 Mo2 I3 85.0(2) . .
O21 Mo2 I4 84.7(3) . 7_565
Mo1 Mo3 Mo1 90.01(5) . 7_565
Mo1 Mo3 Mo2 59.59(4) . 7_565
Mo1 Mo3 Mo2 60.51(4) . .
Mo1 Mo3 I1 61.41(4) . .
Mo1 Mo3 I1 120.95(5) 7_565 .
Mo1 Mo3 I2 121.04(5) . 7_565
Mo1 Mo3 I2 61.34(4) 7_565 7_565
Mo1 Mo3 I3 122.28(5) . .
Mo1 Mo3 I3 61.55(4) 7_565 .
Mo1 Mo3 I4 61.82(4) . .
Mo1 Mo3 I4 122.32(5) 7_565 .
Mo2 Mo3 Mo1 60.36(4) 7_565 7_565
Mo2 Mo3 Mo1 59.40(4) . 7_565
Mo2 Mo3 Mo2 89.88(5) 7_565 .
Mo2 Mo3 I1 121.00(4) 7_565 .
Mo2 Mo3 I1 61.55(4) . .
Mo2 Mo3 I2 61.45(3) 7_565 7_565
Mo2 Mo3 I2 120.73(5) . 7_565
Mo2 Mo3 I3 121.88(5) 7_565 .
Mo2 Mo3 I3 61.78(3) . .
Mo2 Mo3 I4 61.99(4) 7_565 .
Mo2 Mo3 I4 122.31(4) . .
I2 Mo3 I1 177.09(6) 7_565 .
I2 Mo3 I4 90.13(4) 7_565 .
I3 Mo3 I1 90.18(4) . .
I3 Mo3 I2 89.56(4) . 7_565
I3 Mo3 I4 175.13(5) . .
I4 Mo3 I1 89.89(4) . .
O31 Mo3 Mo1 133.7(2) . .
O31 Mo3 Mo1 136.0(2) . 7_565
O31 Mo3 Mo2 139.1(2) . 7_565
O31 Mo3 Mo2 131.0(2) . .
O31 Mo3 I1 84.8(2) . .
O31 Mo3 I2 92.3(2) . 7_565
O31 Mo3 I3 85.6(2) . .
O31 Mo3 I4 89.5(2) . .
Mo1 I1 Mo2 57.46(4) . .
Mo1 I1 Mo3 56.95(3) . .
Mo3 I1 Mo2 56.97(3) . .
Mo2 I2 Mo1 57.73(3) . .
Mo3 I2 Mo1 57.59(4) 7_565 .
Mo3 I2 Mo2 57.34(3) 7_565 .
Mo1 I3 Mo2 56.69(3) 7_565 .
Mo3 I3 Mo1 57.65(4) . 7_565
Mo3 I3 Mo2 57.37(3) . .
Mo1 I4 Mo2 56.39(3) . 7_565
Mo3 I4 Mo1 57.02(3) . .
Mo3 I4 Mo2 57.00(4) . 7_565
C11 O11 Mo1 137.3(8) . .
C21 O21 Mo2 166.1(8) . .
C31 O31 Mo3 146.7(9) . .
O12 N11 C14 117.7(11) . .
O13 N11 O12 124.7(11) . .
O13 N11 C14 117.6(11) . .
O14A N12 O15B 108(2) . .
O14A N12 C12 117.1(13) . .
O15A N12 O14A 122.3(15) . .
O15A N12 O14B 111.2(16) . .
O15A N12 O15B 43.5(14) . .
O15A N12 C12 120.3(12) . .
O14B N12 O14A 30.4(14) . .
O14B N12 O15B 121(2) . .
O14B N12 C12 116.8(15) . .
O15B N12 C12 120.8(16) . .
O22 N21 C24 118.1(12) . .
O23 N21 O22 123.6(12) . .
O23 N21 C24 118.3(11) . .
O24 N22 C22 117.0(11) . .
O25 N22 O24 123.2(12) . .
O25 N22 C22 119.7(12) . .
O32 N31 O33 122.7(12) . .
O32 N31 C34 119.3(13) . .
O33 N31 C34 117.9(13) . .
O34 N32 C32 117.4(11) . .
O35 N32 O34 123.8(12) . .
O35 N32 C32 118.7(12) . .
O11 C11 C12 122.8(11) . .
O11 C11 C16 120.4(11) . .
C12 C11 C16 116.8(11) . .
C11 C12 N12 121.2(11) . .
C13 C12 N12 117.1(11) . .
C13 C12 C11 121.7(11) . .
C12 C13 C14 119.8(12) . .
C13 C14 N11 119.3(11) . .
C15 C14 N11 120.4(12) . .
C15 C14 C13 119.9(11) . .
C14 C15 C16 120.7(13) . .
C15 C16 C11 120.8(12) . .
O21 C21 C22 123.4(12) . .
O21 C21 C26 121.9(11) . .
C26 C21 C22 114.7(10) . .
C21 C22 N22 120.6(11) . .
C23 C22 N22 116.6(11) . .
C23 C22 C21 122.7(12) . .
C22 C23 C24 119.1(12) . .
C23 C24 N21 119.1(11) . .
C23 C24 C25 120.2(11) . .
C25 C24 N21 120.6(12) . .
C26 C25 C24 120.5(12) . .
C25 C26 C21 122.6(12) . .
O31 C31 C32 121.9(12) . .
O31 C31 C36 123.9(12) . .
C36 C31 C32 114.0(12) . .
C31 C32 N32 118.9(11) . .
C33 C32 N32 118.5(12) . .
C33 C32 C31 122.6(12) . .
C34 C33 C32 119.4(12) . .
C33 C34 N31 118.1(13) . .
C33 C34 C35 121.5(12) . .
C35 C34 N31 120.4(12) . .
C36 C35 C34 118.8(13) . .
C35 C36 C31 123.6(13) . .
C111 N1 C121 110.7(10) . .
C111 N1 C131 105.7(11) . .
C111 N1 C141 112.0(11) . .
C131 N1 C121 110.3(10) . .
C131 N1 C141 110.7(10) . .
C141 N1 C121 107.5(11) . .
N1 C111 C112 115.8(12) . .
C111 C112 C113 110.9(13) . .
C114 C113 C112 112.0(14) . .
C122 C121 N1 114.7(11) . .
C121 C122 C123 110.2(12) . .
C124 C123 C122 109.5(12) . .
N1 C131 C132 115.6(11) . .
C133 C132 C131 109.1(11) . .
C134 C133 C132 113.6(13) . .
C142 C141 N1 115.2(13) . .
C143 C142 C141 114.1(14) . .
C142 C143 C144 113.6(14) . .
C4S O1S C1S 106.5(16) . .
O1S C1S C2SA 109(3) . .
C2SB C1S O1S 104(2) . .
C2SB C1S C2SA 36(3) . .
C3S C2SA C1S 102(4) . .
C1S C2SB C3S 100(3) . .
C2SA C3S C2SB 33(2) . .
C4S C3S C2SA 108(3) . .
C4S C3S C2SB 103(2) . .
C3S C4S O1S 107.7(18) . .
C8S O2S C5S 105(3) . .
O2S C5S C6S 109(3) . .
C7S C6S C5S 100(3) . .
C6S C7S C8S 110(4) . .
O2S C8S C7S 105(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.6444(15) 7_565
Mo1 Mo2 2.6822(14) .
Mo1 Mo3 2.6591(14) .
Mo1 Mo3 2.6734(17) 7_565
Mo1 I1 2.7858(14) .
Mo1 I2 2.7786(13) .
Mo1 I3 2.7823(14) 7_565
Mo1 I4 2.7942(13) .
Mo1 O11 2.105(8) .
Mo2 Mo1 2.6444(15) 7_565
Mo2 Mo3 2.6622(15) 7_565
Mo2 Mo3 2.6640(15) .
Mo2 I1 2.7939(16) .
Mo2 I2 2.7778(12) .
Mo2 I3 2.7871(13) .
Mo2 I4 2.8026(16) 7_565
Mo2 O21 2.069(7) .
Mo3 Mo1 2.6734(17) 7_565
Mo3 Mo2 2.6623(15) 7_565
Mo3 I1 2.7918(13) .
Mo3 I2 2.7713(13) 7_565
Mo3 I3 2.7624(13) .
Mo3 I4 2.7769(13) .
Mo3 O31 2.090(9) .
I2 Mo3 2.7713(13) 7_565
I3 Mo1 2.7825(14) 7_565
I4 Mo2 2.8025(16) 7_565
O11 C11 1.289(13) .
O12 N11 1.233(14) .
O13 N11 1.226(14) .
O14A N12 1.23(2) .
O15A N12 1.206(18) .
O14B N12 1.22(3) .
O15B N12 1.26(3) .
O21 C21 1.276(13) .
O22 N21 1.251(14) .
O23 N21 1.221(15) .
O24 N22 1.219(14) .
O25 N22 1.211(13) .
O31 C31 1.268(15) .
O32 N31 1.224(16) .
O33 N31 1.244(15) .
O34 N32 1.235(14) .
O35 N32 1.228(14) .
N11 C14 1.452(16) .
N12 C12 1.463(16) .
N21 C24 1.445(16) .
N22 C22 1.458(17) .
N31 C34 1.451(17) .
N32 C32 1.451(16) .
C11 C12 1.403(17) .
C11 C16 1.414(17) .
C12 C13 1.377(17) .
C13 C14 1.396(18) .
C14 C15 1.361(18) .
C15 C16 1.390(18) .
C21 C22 1.445(17) .
C21 C26 1.433(17) .
C22 C23 1.369(17) .
C23 C24 1.393(18) .
C24 C25 1.404(18) .
C25 C26 1.343(17) .
C31 C32 1.447(18) .
C31 C36 1.426(17) .
C32 C33 1.375(18) .
C33 C34 1.367(18) .
C34 C35 1.403(19) .
C35 C36 1.361(18) .
N1 C111 1.502(16) .
N1 C121 1.543(16) .
N1 C131 1.506(17) .
N1 C141 1.511(19) .
C111 C112 1.53(2) .
C112 C113 1.541(19) .
C113 C114 1.49(2) .
C121 C122 1.505(19) .
C122 C123 1.535(18) .
C123 C124 1.49(2) .
C131 C132 1.548(18) .
C132 C133 1.55(2) .
C133 C134 1.48(2) .
C141 C142 1.508(19) .
C142 C143 1.49(2) .
C143 C144 1.50(2) .
O1S C1S 1.46(2) .
O1S C4S 1.44(2) .
C1S C2SA 1.52(6) .
C1S C2SB 1.40(4) .
C2SA C3S 1.49(6) .
C2SB C3S 1.64(4) .
C3S C4S 1.44(3) .
O2S C5S 1.36(4) .
O2S C8S 1.27(4) .
C5S C6S 1.45(4) .
C6S C7S 1.32(5) .
C7S C8S 1.50(5) .
